MMsINC Database Search


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MMsINC code: MMs01413118

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(OCCOc1cc(ccc1)C)=O

InChI:

InChI=1/C20H23NO6S/c1-16-4-2-6-18(14-16)26-12-13-27-20(22)17-5-3-7-19(15-17)28(23,24)21-8-10-25-11-9-21/h2-7,14-15H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9761 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -4.29029	SlogP: 2.25172	Reactive groups: 0

Topological Properties
Globularity: 0.033449	Sterimol/B1: 2.38523	Sterimol/B2: 3.43989	Sterimol/B3: 4.42405
Sterimol/B4: 6.69646	Sterimol/L: 20.369

Surface and Volume Properties
Accessible surface: 691.668	Positive charged surface: 449.756	Negative charged surface: 241.912	Volume: 369.125
Hydrophobic surface: 583.217	Hydrophilic surface: 108.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.